Looking back on the MOFSIM2019 workshop

The MOFSIM2019 workshop on April 10-12, 2019 in Ghent, Belgium was attended by over 110 modelers, including Ph.D. students, postdoctoral, senior researchers, as well as renowned experimentalists in the field of metal-organic frameworks (MOFs) and related porous materials.

This event was organized by prof. dr. Guillaume Maurin (Université de Montpellier), prof. dr. Bartolomeo Civalleri (Università degli Studi di Torino), and prof. dr. Veronique Van Speybroeck (Ghent University) and her team.

The two-day MOFSIM2019 workshop aimed to address the current state of the art, limitations, and perspectives on the computational tools applied to MOFs with a special emphasis on four main topics. During the workshop, renowned computational modelers shared their expertise in a plenary talk on each of the four topics, followed by presentations of invited speakers, opening the floor for plenary discussions open for every participant.

The workshop opened with a reception on the evening of April 10 in the former Dominician monastery ‘Het Pand’, owned by Ghent University. The workshop itself took place on April 11-12 in the Ghent University Aula in the historic city centre of Ghent.

On the first day, the topics Catalysis and adsorption in MOFs and Electronic properties and derived functions of MOFs were discussed. To this end, two renowned computational scientists shared their expertise during a plenary lecture: Laura Gagliardi (University of Minnesota) and Francesco Paesani (University of California San Diego). The day finished with a poster session, followed by a conference dinner at Restaurant Pakhuis.

On the second day, the MOFSIM2019 workshop addressed the topics Mechanical, thermal, and chemical stability of MOFs and Frontiers of MOF simulations towards longer length and time scales. These topics were introduced by François-Xavier Coudert (Chimie Paris-Tech) and Berend Smit (École Polytechnique Fédérale de Lausanne).

The invited speakers were: Dirk De Vos (KU Leuven), German Sastre (Universidad Politécnica de Valencia), Louis Vanduyfhuys (Ghent University), Thijs J.H. Vlugt (Delft University of Technology), Ben Slater (University College London), Thomas Heine (Technische Universität Dresden), Paolo Falcaro (Technische Universität Graz), Monique A. van der Veen (Delft University of Technology), Rochus Schmid (Ruhr-Universität Bochum), Jin-Chong Tan (University of Oxford), Peyman Z. Moghadam (University of Sheffield), Alessandro Erba (Università degli Studi di Torino), Rocio Semino (Université de Montpellier), Özgür Yazaydin (University College London).

A visual impression of the workshop is available through the banner below.

Click here to see more photos from the MOFSIM2019 workshop.

Thank you to all participants who made it a successful event!

Machine learning predicts mechanical properties of nanoporous materials

While metal-organic frameworks (MOFs) form promising materials to extract water from the air in the desert, to store dangerous gases or to power hydrogen-based cars, they are often very fragile. In collaboration with the University of Cambridge, researchers at Ghent University have developed a multi-level machine learning algorithm to computationally predict the mechanical properties of these materials and identify those MOFs that are sufficiently stable for practical applications.

Image courtesy of prof. David Fairen-Jimenez (University of Cambridge)

Molecular K’NEX

Similar to K’NEX or Lego sets, MOFs are functional structures assembled from a combination of building blocks. By precisely selecting building blocks with appropriate properties and assembling them in a periodic material, researchers can design MOFs with vastly different structures and functionalities for applications in fuel storage, detoxification of hazardous environments, or carbon capture. However, as with K’NEX or Lego, the stability of the MOF is a crucial design parameter that can literally make or break the material.

For MOFs, this fragility originates from their highly porous structure and massive surface area: a MOF the size of a sugar cube laid flat would cover an area the size of six football fields. While this makes them highly effective as adsorption and storage devices, as highlighted in this EOS blog article (in Dutch), their internal pores make them also very prone to structural collapse under pressure.

MOFs under pressure

As MOFs are generally synthesized in powder form, the powder needs to be put under pressure and formed into larger, shaped pellets to be of any practical use. Due to their porosity, many MOFs are crushed in this process, wasting both time and money.

To address this problem, researchers at the University of Cambridge, Ghent University, and the Colorado School of Mines under supervision of prof. David Fairen-Jimenez and prof. Veronique Van Speybroeck developed a machine learning algorithm to predict the mechanical properties of thousands of MOFs so that only those with the necessary mechanical stability are manufactured.

Neural networks to predict stable MOFs

The project, spearheaded by dr. Peyman Z. Moghadam and dr. Sven Rogge, used a multi-level computational approach in order to build an interactive map of the structural and mechanical landscape of MOFs. First, they used high-throughput molecular simulations for 3,385 MOFs. Secondly, they developed a freely-available machine learning algorithm to automatically predict the mechanical properties of existing and yet-to-be-synthesised MOFs.

The researchers have launched an interactive website where scientists can design and predict the performance of their own MOFs. This tool will help to close the gap between experimentalists and computationalists working in this area, as it allows researchers to access the tools they need in order to work with these promising materials.

Technical info

These results were published in the inaugural edition of the Cell Press journal Matter:

Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning
Peyman Z. Moghadam, Sven M. J. Rogge, Aurelia Li, Chun-Man Chow, Jelle Wieme, Noushin Moharrami, Marta Aragones-Anglada, Gareth Conduit, Diego A. Gomez-Gualdron, Veronique Van Speybroeck, and David Fairen-Jimenez

Dr. ir. Sven M. J. Rogge, prof. dr. ir. Veronique Van Speybroeck
Center for Molecular Modeling
Technologiepark 46, 9052 Zwijnaarde
T +32 (0)9 264 65 75 | M +32 (0)478 82 34 19

Steven Vandenbrande successfully defended his PhD

Steven Vandenbrande successfully defended his PhD on May 8th, 2019. His dissertation entitled 'Understanding Noncovalent Interactions in Force Fields through Quantum Mechanics: Application to Gas Adsorption in Metal-Organic Frameworks', was supervised by Prof. Dr. ir. Veronique Van Speybroeck and Prof. Dr. ir. Toon Verstraelen.

A summary of his research is provided below:

Simulations at the atomic scale require an accurate description of interactions between atoms. An important consideration when modeling these interactions, is the computational burden of the model. Even when using the most powerful computers, an exact solution of the relevant equations is out of reach for nearly all systems of interest. The main methodological advancement proposed in this dissertation is therefore a novel model for interacting atoms, seeking a balance between accuracy on the one hand and computational tractability on the other. By first decomposing the total interaction energy into meaningful components, the model is built on a solid physical foundation. A second unique feature is the limited amount of empirically fitted parameters, which ensures robustness and reliability. The proposed model was used to study the adsorption of gas molecules in metal-organic frameworks. These materials offer promise for applications such as carbon capture and sequestration. Simulations employing the earlier developed model enabled to gain insight into such processes, in this way contributing to the further development of metal-organic frameworks.

Congratulations, dr. Vandenbrande!

Prof. dr. ir. Van Speybroeck is a speaker on May 3rd at the UK Catalysis Hub Spring Conference 2019

Prof. dr. ir. Veronique Van Speybroeck is one of the speakers at the UK Catalysis Hub Spring Conference 2019, taking place on May 2nd & 3rd, 2019. Her talk on the second day is entitled ‘Unraveling the nature of reactive intermediates and prevailing pathways within zeolite catalysis by first principle molecular modeling’. The Conference will take place on the Harwell Campus, located just south of Oxford.

More info:

Pieter W. Claeys selected for the 69th Lindau Nobel Laureate Meeting

Former CMM member Pieter W. Claeys has been selected to participate in the 69th Lindau Nobel Laureate Meeting. From 31 June to 5 July he will be joining almost 600 other young scientists in Lindau, Germany, to discuss physics and attend lectures, discussion sessions and masterclasses with over 40 Nobel Laureates in Physics and related fields. This selection followed an initial selection and nomination by the Research Foundation Flanders (FWO Vlaanderen).

Once every year, more than 30 Nobel Laureates convene in Lindau to meet the next generation of leading scientists: 500-600 undergraduates, PhD students, and post-doc researchers from all over the world. The Lindau Nobel Laureate Meetings foster the exchange among scientists of different generations, cultures, and disciplines.

An Albert J. Moscowitz Memorial Lecture by speaker Prof. Veronique Van Speybroeck

On Feb 5th, 2019, Prof. Van Speybroeck gave an Albert J. Moscowitz Memorial Lecture at the University of Minnesota about unraveling complex chemical and physical transformations in nanoporous materials at operating conditions.

The Albert J. Moscowitz Memorial Lectureship in Chemistry was established by friends and colleagues of Professor Albert J. Moscowitz (1929-1996) to honor his many contributions to molecular spectroscopy. He was known for his research on the interpretation of optical rotation and circular dichroism spectra in terms of the structures of chiral molecules. In collaboration with colleagues in the medical sciences, he developed important applications of his methods to biomedical systems.

The lecture of Prof. Van Speybroeck highlights the power of advanced molecular dynamics techniques to sample the free energy surface at operating conditions of temperature, pressure, and guest loading. These advanced sampling molecular techniques account for the complexity of the transformation in close agreement with experiment. Examples are taken from zeolite catalysis as well as physical and chemical transformations within metal-organic frameworks.

Visit for more information.

Porous materials measure temperature at molecular level

Researchers of the Center for Molecular Modeling (Ghent University) investigated how so-called metal-organic frameworks breathe as it gets hotter or colder. Using advanced computer simulations, they found that the temperature at which these materials suddenly expand or shrink is tuneable. Their results allow the design of thermostats that work at the molecular level.

The research was supervised by Prof. V. Van Speybroeck and was performed in collaboration with the University of Vienna. It appears in Nature Communications this week.

Ingenious pores

Metal-organic frameworks are riddled with minuscule pores, no more than a billionth of a meter in diameter. Despite this limited size, the pores offer opportunities for a wide array of cutting-edge applications. Metal-organic frameworks thus far attracted attention for the detection of chemical weapons, the transport of drugs in blood or the capture of greenhouse gases.

Materials design through computer simulations

The researchers of the Center for Molecular Modeling focused on the breathing versions of metal-organic frameworks. The pores of these materials open or close as they heat up or cool down. This breathing behaviour gives rise to a sudden increase or decrease of the volume. The UGent scientists now showed that the temperature at which this phenomenon occurs is dependent on the composition of the metal-organic frameworks. Their molecular building blocks can therefore be selected as a function of the temperature at which a reaction is required. In particular, the switching temperature results from a subtle balance between the attraction between the pore walls and the mobility of the atoms.

Molecular thermostat

The findings of the study open new perspectives for the design of thermostats limited to a handful of atoms. Such materials are necessary to be able to deal with the progressive miniaturization of various applications, ranging from electronics to biology. The conversion of heat into volume change moreover offers possibilities for the exploitation of energy at the smallest length scales.


A detailed technical article on this research has appeared in Nature Communications:
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks, J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck, Nature Communications,

ir. Jelle Wieme, dr. ir. Kurt Lejaeghere, Prof. dr. ir. Veronique Van Speybroeck
Center for Molecular Modeling
Tech Lane Ghent Science Park Campus A 903
9052 Zwijnaarde, Belgium

T +32 (0)9 264 65 75 / M +32 (0)478 55 17 46 (J. Wieme)
T +32 (0)9 264 65 60 / M +32 (0)472 63 52 95 (K. Lejaeghere)

Sven Rogge gaat door naar de finale van de Vlaamse PhD Cup

Op woensdag 31 oktober hebben Annelies Coene (EA08), Lode Daelemans (EA11) en Sven Rogge (CMM, EA17) het beste van zichzelf gegeven in de halve finale van de Vlaamse PhD Cup. 16 kandidaten hebben die avond hun jarenlange doctoraatsonderzoek samengevat in een boeiende presentatie van slechts 3 minuten. Twee UGent’ers konden de jury overtuigen: Sven Rogge en Lode Daelemans gaan door naar de finale.

De 8 overgebleven kandidaten nemen het op dinsdag 13 november tegen elkaar op in AMUZ in Antwerpen. De winnaar krijgt een opleiding aan de Vlerick Business School ter waarde van 5.000 euro, de kans om een college te geven bij de Universiteit van Vlaanderen en ruime media-aandacht voor zijn/haar onderzoek. Volg de finale live via Facebook Lite.

We doen een warme oproep aan alle collega’s om te stemmen op Sven voor de publieksprijs. Stemmen kan tot en met 13 november om 18.00u.

Foto © Kevin Faingnaert

Sven Rogge nominated for the finals of the PhD Cup 2018

How to introduce the results of your Ph.D. research to a broad audience? With this question in mind, the jury of the Flemish PhD Cup 2018, an initiative of Scriptie vzw, invited 16 young doctors to present their research for a wide audience. Sven Rogge, FWO postdoctoral fellow at the CMM, was nominated for the finals of the Flemish PhD Cup 2018 based on his research on the computational modeling of the mechanical stability of rigid and flexible metal-organic frameworks.

To further disseminate his research, Sven wrote an article on EOS Blogs (in Dutch): "Broeikasgassen: de spons erover?"

More information about the PhD Cup can be found on the official website of the organization or on Sven's profile.


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